3,7-Dibutyryl-1,5-diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CCCC(=O)N1CC2(CN(CC(C1)(C2=O)C(C)C)C(=O)CCC)C(C)C
InChI=1S/C21H36N2O3/c1-7-9-17(24)22-11-20(15(3)4)13-23(18(25)10-8-2)14-21(12-22,16(5)6)19(20)26/h15-16H,7-14H2,1-6H3
PPPVBSIBDRSFGK-UHFFFAOYSA-N
CSID:914568, http://www.chemspider.com/Chemical-Structure.914568.html (accessed 19:27, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.98 (Adapted Stein & Brown method) Melting Pt (deg C): 198.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.66 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 501.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.116E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -10.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6333 Biowin2 (Non-Linear Model) : 0.3353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8385 (months ) Biowin4 (Primary Survey Model) : 3.4036 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3116 Biowin6 (MITI Non-Linear Model): 0.1178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5452 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 14.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.8828 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5151 Log Koc: 3.712 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.713 (BCF = 51.63) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.563E+009 hours (1.901E+008 days) Half-Life from Model Lake : 4.977E+010 hours (2.074E+009 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.84e-006 2.23 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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